[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate

C14H17F3O3S — CID 162401106

IUPAC[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC/C=C/C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c1-12-6-8-13(9-7-12)21(18,19)20-11-5-3-2-4-10-14(15,16)17/h4,6-10H,2-3,5,11H2,1H3/b10-4+
InChIKeyMVUVJGBDWRYDGZ-ONNFQVAWSA-N
MW322.35 g/mol
LogP3.99
Rot. Bonds7

About [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate

[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate (PubChem CID 162401106) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate
PubChem CID162401106
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC/C=C/C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c1-12-6-8-13(9-7-12)21(18,19)20-11-5-3-2-4-10-14(15,16)17/h4,6-10H,2-3,5,11H2,1H3/b10-4+
InChIKeyMVUVJGBDWRYDGZ-ONNFQVAWSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate (CID 162401106) is [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC/C=C/C(F)(F)F)cc1.
What is the InChIKey of [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate?
The InChIKey is MVUVJGBDWRYDGZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-12-6-8-13(9-7-12)21(18,19)20-11-5-3-2-4-10-14(15,16)17/h4,6-10H,2-3,5,11H2,1H3/b10-4+.
What are the key properties of [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate?
[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate has a molecular weight of 322.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162401106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).